CID 454561

1-cyhexmeome-6phs-5et u

Structural Information

Molecular Formula
C20H26N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)COCC2CCCCC2)SC3=CC=CC=C3
InChI
InChI=1S/C20H26N2O3S/c1-2-17-18(23)21-20(24)22(14-25-13-15-9-5-3-6-10-15)19(17)26-16-11-7-4-8-12-16/h4,7-8,11-12,15H,2-3,5-6,9-10,13-14H2,1H3,(H,21,23,24)
InChIKey
BKDVQCXEGMDPKE-UHFFFAOYSA-N
Compound name
1-(cyclohexylmethoxymethyl)-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

374.1664 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.17368 188.3
[M+Na]+ 397.15562 194.2
[M-H]- 373.15912 193.1
[M+NH4]+ 392.20022 197.2
[M+K]+ 413.12956 187.2
[M+H-H2O]+ 357.16366 178.1
[M+HCOO]- 419.16460 199.6
[M+CH3COO]- 433.18025 212.9
[M+Na-2H]- 395.14107 187.0
[M]+ 374.16585 188.3
[M]- 374.16695 188.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.